Affiliations 

  • 1 Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia. omerhamdi2001@hotmail.com
  • 2 Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia. anouarelhassane@yahoo.fr
  • 3 Centre for Natural Products and Drug Discovery (CENAR), University of Malaya, Kuala Lumpur 50603, Malaysia. jamilshilpi@yahoo.com
  • 4 Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia. zuhrabasher@yahoo.com
  • 5 Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia. smzain@um.edu.my
  • 6 Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia. nursha8760@puncakalam.uitm.edu.my
  • 7 Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia. mzmj@salam.uitm.edu.my
  • 8 Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia. jffweber@puncakalam.uitm.edu.my
  • 9 Institue of Biological Sciences, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia. srimalek@um.edu.my
  • 10 Institue of Biological Sciences, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia. snsar_attas@yahoo.com
  • 11 Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia. Khalijah@um.edu.my
Int J Mol Sci, 2015 Apr 27;16(5):9450-68.
PMID: 25923077 DOI: 10.3390/ijms16059450

Abstract

A series of 21 compounds isolated from Curcuma zedoaria was subjected to cytotoxicity test against MCF7; Ca Ski; PC3 and HT-29 cancer cell lines; and a normal HUVEC cell line. To rationalize the structure-activity relationships of the isolated compounds; a set of electronic; steric and hydrophobic descriptors were calculated using density functional theory (DFT) method. Statistical analyses were carried out using simple and multiple linear regressions (SLR; MLR); principal component analysis (PCA); and hierarchical cluster analysis (HCA). SLR analyses showed that the cytotoxicity of the isolated compounds against a given cell line depend on certain descriptors; and the corresponding correlation coefficients (R2) vary from 0%-55%. MLR results revealed that the best models can be achieved with a limited number of specific descriptors applicable for compounds having a similar basic skeleton. Based on PCA; HCA and MLR analyses; active compounds were classified into subgroups; which was in agreement with the cell based cytotoxicity assay.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.